5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C16H27ClN2OS — CID 114853300

IUPAC5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cc(Cl)ccc1CNCCOC
InChIInChI=1S/C16H27ClN2OS/c1-5-15(12-21-4)19(2)16-10-14(17)7-6-13(16)11-18-8-9-20-3/h6-7,10,15,18H,5,8-9,11-12H2,1-4H3
InChIKeyQYTPFGHVMRULRY-UHFFFAOYSA-N
MW330.93 g/mol
LogP3.65
Rot. Bonds10

About 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 114853300) has the molecular formula C16H27ClN2OS and a molecular weight of 330.93 g/mol. Its IUPAC name is 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID114853300
Molecular FormulaC16H27ClN2OS
Molecular Weight330.93 g/mol
Exact Mass330.15
IUPAC Name5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCC(CSC)N(C)c1cc(Cl)ccc1CNCCOC
InChIInChI=1S/C16H27ClN2OS/c1-5-15(12-21-4)19(2)16-10-14(17)7-6-13(16)11-18-8-9-20-3/h6-7,10,15,18H,5,8-9,11-12H2,1-4H3
InChIKeyQYTPFGHVMRULRY-UHFFFAOYSA-N
XLogP3.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 114848415
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
2-(bromomethyl)-5-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107085009
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 63060764
5-chloro-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 114851380
5-bromo-N-methyl-N-pentan-3-yl-2-(propylaminomethyl)aniline
CID 43571422
2-[N-butyl-5-chloro-2-[(2-methoxyethylamino)methyl]anilino]ethanol
CID 114849250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 114853300) is 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCC(CSC)N(C)c1cc(Cl)ccc1CNCCOC.
What is the InChIKey of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is QYTPFGHVMRULRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2OS/c1-5-15(12-21-4)19(2)16-10-14(17)7-6-13(16)11-18-8-9-20-3/h6-7,10,15,18H,5,8-9,11-12H2,1-4H3.
What are the key properties of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 330.93 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 114853300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).